Density functional calculations on 13-atom Pd12M (M=Sc-Ni) bimetallic clusters

doi:10.1088/1674-1056/21/11/117101

Abstract The geometric structures, electronic and magnetic properties of the 3d transition metal doped clusters Pd₁₂M (M=Sc-Ni) are studied using the semi-core pseudopots density functional theory. The groundstate geometric structure of the Pd₁₂M cluster is probably of pseudoicosahedron. The I_h-Pd₁₂M cluster has the most thermodynamic stability in five different symmetric isomers The energy gap shows that Pd₁₂M cluster is partly metallic. Both the absolutely predominant metal bond and very weak covalent bond might exist in the Pd₁₂M cluster. The magnetic moment of Pd₁₂M varies from 0 to 5 μ_B, implying that it has a potential application in new nanomaterials with tunable magnetic properties.

Keywords: transition metal electronic properties magnetic properties density functional theory

Received: 23 April 2012
Revised: 04 May 2012
Accepted manuscript online:

PACS:	71.20.Be	(Transition metals and alloys)
	31.15.eg	(Exchange-correlation functionals (in current density functional theory))
	36.40.Cg	(Electronic and magnetic properties of clusters)

Fund: Project supported by the Special Foundation of the National Natural Science, China (Grant Nos. 11104062, 10947132, and 11004047), the Excellent Innovation Personal Support Plan of Hohai University, China, and the Fundamental Research Funds for the Central Universities of China (Grant No. 2012B12914).

Corresponding Authors: Tang Chun-Mei
E-mail: tcmnj@163.com

Cite this article:

Tang Chun-Mei (唐春梅), Chen Sheng-Wei (陈声伟), Zhu Wei-Hua (朱卫华), Tao Cheng-Jun (陶成君), Zhang Ai-Mei (张爱梅), Gong Jiang-Feng (巩江峰), Zou Hua (邹华), Liu Ming-Yi (刘明熠), Zhu Feng (朱峰 ) Density functional calculations on 13-atom Pd₁₂M (M=Sc-Ni) bimetallic clusters 2012 Chin. Phys. B 21 117101

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Density functional calculations on 13-atom Pd12M (M=Sc-Ni) bimetallic clusters

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